[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

C28H28N4O7 — CID 24687688

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOCCN(C(=O)COC(=O)c1cc2ccccc2cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H28N4O7/c1-37-13-12-31(24-25(29)32(28(36)30-26(24)34)16-18-8-4-3-5-9-18)23(33)17-39-27(35)21-14-19-10-6-7-11-20(19)15-22(21)38-2/h3-11,14-15H,12-13,16-17,29H2,1-2H3,(H,30,34,36)
InChIKeyWQRKFGQDUXTKFI-UHFFFAOYSA-N
MW532.55 g/mol
LogP2.17
Rot. Bonds10

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 24687688) has the molecular formula C28H28N4O7 and a molecular weight of 532.55 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
PubChem CID24687688
Molecular FormulaC28H28N4O7
Molecular Weight532.55 g/mol
Exact Mass532.20
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOCCN(C(=O)COC(=O)c1cc2ccccc2cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H28N4O7/c1-37-13-12-31(24-25(29)32(28(36)30-26(24)34)16-18-8-4-3-5-9-18)23(33)17-39-27(35)21-14-19-10-6-7-11-20(19)15-22(21)38-2/h3-11,14-15H,12-13,16-17,29H2,1-2H3,(H,30,34,36)
InChIKeyWQRKFGQDUXTKFI-UHFFFAOYSA-N
XLogP2.17
TPSA145.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 3302100
4-{[(1-{[1-(4-Fluorobenzyl)-2,5-dioxo-4-imidazolidinylidene]methyl}-2-naphthyl)oxy]methyl}benzoic acid
CID 5429429
(2-Naphthalen-1-yl-2-oxoethyl) 2-[(2-methoxybenzoyl)amino]acetate
CID 8902712
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenoxybenzoate
CID 24687783
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 24979025
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 24982651
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 25102661
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 25161777
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 25162592
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 16280954
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 24981135
Benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 5459624

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (CID 24687688) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is COCCN(C(=O)COC(=O)c1cc2ccccc2cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The InChIKey is WQRKFGQDUXTKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O7/c1-37-13-12-31(24-25(29)32(28(36)30-26(24)34)16-18-8-4-3-5-9-18)23(33)17-39-27(35)21-14-19-10-6-7-11-20(19)15-22(21)38-2/h3-11,14-15H,12-13,16-17,29H2,1-2H3,(H,30,34,36).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 532.55 g/mol, XLogP of 2.17, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 24687688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).